CID 376996

Nsc658215

Structural Information

Molecular Formula
C12H9N5O3
SMILES
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C12H9N5O3/c13-15-14-9-8-5-1-3-7-4-2-6-16(10(7)8)12(18)11(9)17(19)20/h1,3,5H,2,4,6H2
InChIKey
LUGLUKWBGJUZFA-UHFFFAOYSA-N
Compound name
4-azido-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.07053 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07781 153.2
[M+Na]+ 294.05975 159.3
[M-H]- 270.06325 158.9
[M+NH4]+ 289.10435 168.7
[M+K]+ 310.03369 147.8
[M+H-H2O]+ 254.06779 153.2
[M+HCOO]- 316.06873 179.0
[M+CH3COO]- 330.08438 198.1
[M+Na-2H]- 292.04520 167.0
[M]+ 271.06998 149.7
[M]- 271.07108 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.